DMol3

Interaction of ethylene with a zirconocene catalyst. DMol3 is particularly suited to the study of such transition metal compounds and their reactions. Click for a more detailed image (160k).
  • State of the art density functional code for molecules, surfaces, and crystals with highly efficient numerical basis
  • Applicable to all types of molecular systems, insulating crystals, and surfaces
  • Successful applications to organic chemistry, organometallics, zeolites, oxide surfaces, polymerization catalysis, molecular crystals, and chemical vapor deposition
  • Calculation methods include:
    • Self-consistent DFT for closed and open shell systems
    • DFT calculations for crystals and surfaces with adsorbates
    • Local DFT functionals: PWC, VMN, JMW & KS
    • GGA DFT functionals: PW91, BLYP, BP, PBE and more
    • Optional relativistic corrections
    • all electron or semilocal pseudopotentials
    • tetrahedron method for k-space integrations in metallic solids
  • Capabilities include:
    • Energies and binding energies
    • Structural optimizations
    • Vibrational frequencies/IR absorption, example: rocksalt vibrations
    • Constrained optimizations
    • Transition state searching
    • intrinsic reaction coordinate (IRC) finding
    • DFT-MD with thermostats
    • Polarizabilities
    • Dipole moments
    • Partial charges with Mulliken or Hirshfeld analysis
    • Display of orbitals, densities, and potential
    • Mayer bond orders
    • Thermochemical properties
    • Nuclear electric field gradients
    • Densities of states
    • Bandstructure plots (also with band-population analysis)
    • Fermi surface
    • Tersoff-Hamann surfaces for tunnel microscopy
    • COSMO model for molecules and surfaces: interfaces at liquids
    • UV + visible spectra: TDDFT